Dear Psi-k Community,

The team @ RDMChem hopes that you are doing well during these challenging times. 

Today we are excited to announce the launch of the 2020 Edition of the Quantum Chemistry Package for Maple 2020!!

The Maple Quantum Chemistry Package 2020 provides a powerful, parallel platform for quantum chemistry calculations that directly integrates as an add-on package into the Maple 2020 environment. It is optimized for both cutting-edge research as well as education. The Add-on Package (also known as Toolbox) includes density functional theory and wave function methods as well as advanced two-electron reduced density matrix (2-RDM) theories. It is available on Windows 7, 8, 8.1, and 10, MacOS X, and Linux. Highlights of the Add-on Package include:

• Density functional and ab initio methods
• State-of-the-art 2-RDM methods
• Excited-state spectra and properties
• Publication-quality plots and animations
• 5000+ Maple commands
• Key algorithms coded in fast C and Fortran
• Worksheet, command-line, and applet interfaces
• Help pages with examples and tutorials
• Curricula and lessons for chemistry and physics

Maple 2020 Student Edition (119 USD) is free for students to download and use through June 30, 2020 to help with instruction during the COVID-19 pandemic. Students can add a permanent license to the Quantum Chemistry Package 2020 Student Edition for less than a paperback textbook (59 USD). It is a great deal for students! Maple 2020 now is superior to Mathematica in many areas of mathematics and science, especially chemistry. Commercial, academic, and student versions are available.

With the Package, you can use the following electronic structure methods for molecular electronic states:

• Density Functional Theory (DFT) (updated 2020)
• Time-dependent DFT (new in 2020)
• Tamm-Dancoff Approximation DFT (new in 2020)
• Hartree-Fock (HF) Theory (updated 2020)
• Time-dependent HF (new in 2020)
• Configuration Interaction Singles (new in 2020)
• 2nd-order Many-body Perturbation Theory (MP2)
• Full Configuration Interaction (FCI)
• Complete-Active-Space CI (updated 2020)
• Complete-Active-Space SCF (updated 2020)
• Variational 2-RDM Method (V2RDM)
• Parametric 2-RDM Method (P2RDM)
• Coupled Cluster Methods (MacOS/Linux only)

The RDM techniques, which are unique to the Package, are well-suited for strongly correlated molecules where they can accurately describe quantum effects that are difficult to treat by conventional methods.

Molecules and their properties can be readily visualized directly in the Maple worksheet environment with built-in plots including:

• 3D Plots of Molecules
• 3D Density Plots
• 3D Molecular Orbital Plots
• 3D Dipole Moment Plots
• 3D Population Plots
• 3D Vibrational Mode Animations
• 3D Transition Dipole Moment Plots (new in 2020)
• 3D Natural Transition Orbital Plots (new in 2020)
• 2D Skeletal Structure Plots
• Excited-state Spectra Plots (new in 2020)
• Molecular Orbital Energy Plots
• Natural Orbital Occupation Plots

The Package can be used from the following Maple interfaces:

• Worksheet interface
• Document interface
• Command-line interface
• Maple Applet (Maplet) interface

The worksheet and document interfaces allow users to perform computations in a notebook environment with a mixture of computations, headers and text, plots, animations, and pictures. The command-line interface provides a powerful scripting environment for the most demanding computations on a workstation or cluster. Plus there is a Maple applet (Maplet) interface for rapid definition, computation, and analysis of molecules and their properties

Lessons and curricula in chemistry and physics are directly integrated into the QuantumChemistry package. Complete computational curricula are built-in for chemistry and physics courses:

• Introductory chemistry and physics
• Physical chemistry (quantum mechanics)
• Quantum mechanics (physics)
• Physical chemistry (statistical thermodynamics)
• Statistical mechanics (physics)
• Computational chemistry and physics
• Graduate-level chemistry and physics

More than a dozen new lessons have been added in the 2020 release! The lessons and curricula, which can be directly imported as worksheets from the help pages of the package, employ advanced features of the package to facilitate the learning and understanding of both introductory and advanced concepts in chemistry and physics. They can be used in course lectures, labs, or homework assignments.

For more information, please visit us at

http://www.rdmchem.com

We hope that you will enjoy using QCP 2020 in your research and teaching!

Stay safe and well!

Best wishes,

Team @ RDMChem

April 16, 2020